Example: Stress tensor

Download SP_stresstensor.run

#! /bin/sh

$AMSBIN/ams << EOF

Task SinglePoint

Properties
   StressTensor True
End

System
   Atoms
      Cl      -3.27413732      17.07951309      11.46590854
      Cl       4.99858729       7.77406309       8.27058240
      Cl       7.93893730       1.53138691       1.69175208
      Cl      -0.33378731      10.83683691       4.88707823
      Cl      -2.62283362      13.61069415      10.36587591
      Cl       4.34728360       4.30524415       9.37061503
      Cl       7.28763360       5.00020585       2.79178471
      Cl       0.31751639      14.30565585       3.78704560
      O       4.45061833      13.97932690      12.65765874
      O      -2.72616836       4.67387690       7.07883220
      O       0.21418165       4.63157310       0.50000189
      O       7.39096834      13.93702310       6.07882842
      O      -1.67998789      17.02694622       9.23434128
      O       3.40443787       7.72149622      10.50214966
      O       6.34478788       1.58395378       3.92331935
      O       1.26036211      10.88940378       2.65551097
      N       4.96185602      15.23311375      10.79425410
      N      -3.23740605       5.92766375       8.94223683
      N      -0.29705604       3.37778625       2.36340652
      N       7.90220603      12.68323625       4.21542379
      N      -3.32221694      15.80795330       8.17067339
      N       5.04666692       6.50250330      11.56581755
      N       7.98701692       2.80294670       4.98698724
      N      -0.38186693      12.10839670       1.59184307
      C      -0.32679732      16.36453927       1.01679137
      C       7.93194732       7.05908927       5.56203894
      C       4.99159731       2.24636073      12.14086925
      C      -3.26714733      11.55181073       7.59562168
      C      -5.39328055      16.22890128      13.03400342
      C       7.11773052       6.92345128       6.70248752
      C      10.05808053       2.38199872       0.12365721
      C      -2.45293054      11.68744872       6.45517311
      C      -4.37216311      17.17136634      12.83355801
      C       6.09661309       7.86591634       6.90293293
      C       9.03696309       1.43953366       0.32410262
      C      -1.43181310      10.74498366       6.25472770
      C       1.70248570      18.21192289       0.58266919
      C       5.90266429       8.90647289       5.99616113
      C       2.96231428       0.39897711      12.57499144
      C      -1.23786431       9.70442711       7.16149950
      C       0.87902994      18.33819101       1.69886377
      C       6.72612005       9.03274101       4.87996654
      C       3.78577004       0.27270899      11.45879685
      C      -2.06132007       9.57815899       8.27769408
      C      -0.14633860      17.41192898       1.91683916
      C       7.75148859       8.10647898       4.66199116
      C       4.81113858       1.19897102      11.24082147
      C      -3.08668861      10.50442102       8.49566947
      C       4.84986903      15.05148082      12.15509818
      C      -3.12541905       5.74603082       7.58139276
      C      -0.18506905       3.55941918       1.00256245
      C       7.79021904      12.86486918       5.57626787
      C       4.61440419      14.34187564       9.75195839
      C      -2.88995421       5.03642564       9.98453255
      C       0.05039580       4.26902436       3.40570224
      C       7.55475420      13.57447436       3.17312807
      C       4.58247005      14.85208549       8.44730031
      C      -2.85802008       5.54663549      11.28919063
      C       0.08232993       3.75881451       4.71036032
      C       7.52282006      13.06426451       1.86846999
      C       4.26779809      13.98303068       7.35568214
      C      -2.54334812       4.67758068      12.38080880
      C       0.39700189       4.62786932       5.80197849
      C       7.20814810      13.93331932       0.77685183
      C       3.93887163      12.61428732       7.61726689
      C      -2.21442166       3.30883732      12.11922405
      C       0.72592835       5.99661268       5.54039374
      C       6.87922164      15.30206268       1.03843657
      C       3.97815795      12.13796146       8.95803769
      C      -2.25370797       2.83251146      10.77845325
      C       0.68664204       6.47293854       4.19962293
      C       6.91850795      15.77838854       2.37920738
      C       4.32359175      12.97028648      10.00045258
      C      -2.59914177       3.66483648       9.73603836
      C       0.34120824       5.64061352       3.15720804
      C       7.26394176      14.94606352       3.42162227
      C       4.28942782      14.42981754       6.00353018
      C       3.31572217       5.12436754       0.57530013
      C       0.37537216       4.18108246       7.15413044
      C       1.34907781      13.48653246      12.58236050
      C       3.97615998      13.57242106       4.97038766
      C       3.62899001       4.26697106       1.60844266
      C       0.68864001       5.03847894       8.18727297
      C       1.03580997      14.34392894      11.54921797
      C       3.59007048      12.23546834       5.23347477
      C       4.01507951       2.93001834       1.34535554
      C       1.07472951       6.37543166       7.92418585
      C       0.64972047      15.68088166      11.81230509
      C       3.57942798      11.76653922       6.53102913
      C       4.02572201       2.46108922       0.04780119
      C       1.08537200       6.84436078       6.62663150
      C       0.63907797      16.14981078      13.10985944
      C       4.86328541      16.31909827       8.22021245
      C      -3.13883544       7.01364827      11.51627848
      C      -0.19848543       2.29180173       4.93744817
      C       7.80363542      11.59725173       1.64138214
      C       6.18319075      16.77307697       8.13696214
      C      -4.45874078       7.46762697      11.59952880
      C      -1.51839077       1.83782303       5.02069849
      C       9.12354076      11.14327303       1.55813182
      C       6.47127249      18.15826947       7.97988541
      C      -4.74682251       8.85281947      11.75660552
      C      -1.80647250       0.45263053       5.17777521
      C       9.41162249       9.75808053       1.40105510
      C       5.44012509       0.45783580       7.89557438
      C      -3.71567511       9.76328580      11.84091656
      C      -0.77532511      18.15306420       5.26208625
      C       8.38047510       8.84761420       1.31674406
      C       4.08231117       0.04352873       8.00806247
      C      -2.35786119       9.34897873      11.72842846
      C       0.58248881      18.56737127       5.14959815
      C       7.02266118       9.26192127       1.42923216
      C       3.78975298      17.26601588       8.19945668
      C      -2.06530301       7.96056588      11.53703426
      C       0.87504700       1.34488412       4.95820394
      C       6.73010299      10.65033412       1.62062637
      C       3.00807658       0.97597001       7.97874488
      C      -1.28362661      10.28142001      11.75774606
      C       1.65672340      17.63492999       5.17891575
      C       5.94842659       8.32947999       1.39991457
      C       1.70966983       0.56324775       8.18980271
      C       0.01478015       9.86869775      11.54668822
      C       2.95513015      18.04765225       4.96785791
      C       4.65001984       8.74220225       1.61097240
      C       1.42279470      17.81036064       8.43407994
      C       0.30165527       8.50491064      11.30241100
      C       3.24200528       0.80053936       4.72358069
      C       4.36314471      10.10598936       1.85524962
      C       2.43725297      16.87568784       8.42024007
      C      -0.71280299       7.57023784      11.31625087
      C       2.22754702       1.73521216       4.73742056
      C       5.37760297      11.04066216       1.84140975
      C      -2.04299433      15.99564634       8.63316111
      C       3.76744431       6.69019634      11.10332983
      C       6.70779432       2.61525366       4.52449952
      C       0.89735568      11.92070366       2.05433080
      C      -1.12611526      14.81026883       8.42855071
      C       2.85056524       5.50481883      11.30794023
      C       5.79091525       3.80063117       4.72910992
      C       1.81423474      13.10608117       1.84972040
      C      -1.31692395      13.65173092       9.18657854
      C       3.04137392       4.34628092      10.54991240
      C       5.98172393       4.95916908       3.97108209
      C       1.62342606      14.26461908       2.60774822
      C      -0.49426876      12.53961138       9.04070240
      C       2.21871874       3.23416138      10.69578854
      C       5.15906874       6.07128862       4.11695822
      C       2.44608125      15.37673862       2.46187209
      C       0.53399491      12.57081639       8.09897786
      C       1.19045507       3.26536639      11.63751308
      C       4.13080508       6.04008361       5.05868276
      C       3.47434492      15.34553361       1.52014755
      C       0.73688489      13.71338210       7.32038359
      C       0.98756508       4.40793210      12.41610735
      C       3.92791509       4.89751790       5.83727704
      C       3.67723490      14.20296790       0.74155328
      C      -0.08592033      14.82957584       7.48853697
      C       1.81037030       5.52412584      12.24795396
      C       4.75072031       3.78132416       5.66912365
      C       2.85442968      13.08677416       0.90970666
      H      -0.66793224      11.65797166       9.64782399
      H       2.39238221       2.35252166      10.08866695
      H       5.33273222       6.95292834       3.50983664
      H       2.27241777      16.25837834       3.06899367
      H       1.17814887      11.70517867       7.97107323
      H       0.54630111       2.39972867      11.76541770
      H       3.48665112       6.90572133       5.18658739
      H       4.11849887      16.21117133       1.39224292
      H       1.53950361      13.73602312       6.58864369
      H       0.18494637       4.43057312      13.14784725
      H       3.12529637       4.87487688       6.56901694
      H       4.47985362      14.18032688       0.00981338
      H       0.06852126      15.71812944       6.87985591
      H       1.65592872       6.41267944      12.85663502
      H       4.59627872       2.89277056       6.27780471
      H       3.00887127      12.19822056       0.30102560
      H       7.02940811      14.91917221       7.69138939
      H      -5.30495813       5.61372221      12.04510154
      H      -2.36460812       3.69172779       5.46627123
      H       9.96975812      12.99717779       1.11255908
      H      -3.04038236      18.48242810       7.92213380
      H       4.76483234       9.17697810      11.81435714
      H       7.70518235       0.12847190       5.23552682
      H      -0.10003236       9.43392190       1.34330349
      H       5.65921598       1.51552308       7.75866896
      H      -3.93476601      10.82097308      11.97782198
      H      -0.99441600      17.09537692       5.39899166
      H       8.59956599       7.78992692       1.17983865
      H       3.22612999       2.02510401       7.78838638
      H      -1.50168002      11.33055401      11.94810456
      H       1.43866999      16.58579599       5.36927424
      H       6.16648000       7.28034599       1.20955607
      H       0.89760454       1.28608561       8.17042888
      H       0.82684544      10.59153561      11.56606205
      H       3.76719545      17.32481439       4.98723174
      H       3.83795454       8.01936439       1.59159857
      H       0.39661775      17.50551993       8.63189857
      H       1.32783222       8.20006993      11.10459237
      H       4.26818223       1.10538007       4.52576205
      H       3.33696776      10.41083007       2.05306826
      H       2.21434665      15.82482508       8.59390958
      H      -0.48989667       6.51937508      11.14258136
      H       2.45045334       2.78607492       4.56375105
      H       5.15469666      12.09152492       2.01507926
      H       4.57639152      15.45809159       5.79414173
      H       3.02875847       6.15264159       0.78468859
      H       0.08840846       3.15280841       7.36351890
      H       1.63604151      12.45825841      12.37297204
      H       4.02539579      13.92259271       3.94280751
      H       3.57975421       4.61714271       2.63602280
      H       0.63940420       4.68830729       9.21485311
      H       1.08504578      13.99375729      10.52163782
      H       3.30607699      11.58512640       4.40995342
      H       4.29907301       2.27967640       2.16887690
      H       1.35872300       7.02577360       8.74770721
      H       0.36572698      16.33122360      10.98878373
      H       3.28986843      10.73894681       6.74402515
      H      -1.56541845       1.43349681      12.99246579
      H       1.37493156       7.87195319       6.41363548
      H       6.23021843      17.17740319       0.16519484
      H       3.74550631      11.09356333       9.15380170
      H      -2.02105634       1.78811333      10.58268924
      H       0.91929367       7.51733667       4.00385893
      H       6.68585632      16.82278667       2.57497138
      H       4.35802904      12.59828784      11.01817560
      H      -2.63357907       3.29283784       8.71831534
      H       0.30677094       6.01261216       2.13948502
      H       7.29837905      15.31806216       4.43934529
      H       5.18081420      16.17885133      10.49020037
      H      -3.45636423       6.87340133       9.24629056
      H      -0.51601422       2.43204867       2.66746025
      H       8.12116421      11.73749867       3.91137006
      H       9.42762559      15.63449202       1.17123747
      H      -1.82247560       6.32904202       5.40759284
      H      -4.76282560       2.97640798      11.98642316
      H       6.48727558      12.28185798       7.75006778
      H      -0.79240888      17.50142328       2.78677788
      H       8.39755887       8.19597328       3.79205244
      H       5.45720886       1.10947672      10.37088275
      H      -3.73275889      10.41492672       9.36560819
      H       1.04123418       0.53956949       2.40400293
      H       6.56391581       9.84501949       4.17482738
      H       3.62356581      18.07133051      10.75365769
      H      -1.89911583       8.76588051       8.98283325
      H       2.50141739       0.31172726       0.40272646
      H       5.10373261       9.61717726       6.17610385
      H       2.16338260      18.29917274      12.75493416
      H      -0.43893262       8.99372274       6.98155677
    End
    Lattice
       10.54550000       0.00000000       0.00000000
        0.00000000      18.61090000       0.00000000
       -5.88070002       0.00000000      13.15766063
    End
End

Engine DFTB
    Model DFTB3
    ResourcesDir DFTB.org/3ob-3-1
    DispersionCorrection D3-BJ
    KSpace Quality=GammaOnly
EndEngine

EOF